MMsINC Database Search


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MMsINC code: MMs00477698

Type: Neutral
Formula: C₁₅H₁₆N₂O₃

SMILES:

O(C(=O)N(C)C)C=1c2c(NC(=O)C=1CC=C)cccc2

InChI:

InChI=1/C15H16N2O3/c1-4-7-11-13(20-15(19)17(2)3)10-8-5-6-9-12(10)16-14(11)18/h4-6,8-9H,1,7H2,2-3H3,(H,16,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.0726 kcal/mol

Physical Properties
Molecular Weight: 272.304 g/mol	logS: -3.34725	SlogP: 2.6241	Reactive groups: 0

Topological Properties
Globularity: 0.121299	Sterimol/B1: 2.35465	Sterimol/B2: 2.92751	Sterimol/B3: 4.66107
Sterimol/B4: 8.67051	Sterimol/L: 12.0679

Surface and Volume Properties
Accessible surface: 493.055	Positive charged surface: 339.084	Negative charged surface: 153.971	Volume: 261.625
Hydrophobic surface: 373.744	Hydrophilic surface: 119.311

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.